Molecule

ID:101283

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₃NOS
Molecular Mass
259.2475296
Exact Mass
259.02786954
Charge
0
InChI
InChI=1S/C11H8F3NOS/c12-11(13,14)8-3-1-7(2-4-8)10-15-9(5-16)6-17-10/h1-4,6,16H,5H2
InChIKey
LXSRKDWWLYYTMN-UHFFFAOYSA-N
Canonic Smiles
OCc1csc(n1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1c(scc1CO)c1ccc(C(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
13.9127245
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.848719
LogD (pH = 7.4)
2.8487785
Log P
2.8487794
Molar Refractivity
68.6354
Polarizability
21.997828
Polar Surface Area
33.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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